N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide

C13H17F2NO3 — CID 171882893

IUPACN-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cccc(C(F)F)c1
InChIInChI=1S/C13H17F2NO3/c1-8(17)16-6-5-11(18)12(19)9-3-2-4-10(7-9)13(14)15/h2-4,7,11-13,18-19H,5-6H2,1H3,(H,16,17)
InChIKeyAPYAYWVQGYWZKU-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.54
Rot. Bonds6

About N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide

N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide (PubChem CID 171882893) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
PubChem CID171882893
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC NameN-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cccc(C(F)F)c1
InChIInChI=1S/C13H17F2NO3/c1-8(17)16-6-5-11(18)12(19)9-3-2-4-10(7-9)13(14)15/h2-4,7,11-13,18-19H,5-6H2,1H3,(H,16,17)
InChIKeyAPYAYWVQGYWZKU-UHFFFAOYSA-N
XLogP1.54
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171884117
N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide
CID 171882570
N-[3,4-dihydroxy-4-(3-propanoylphenyl)butyl]acetamide
CID 171883380
N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882773
N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide
CID 171883576
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
CID 171883148
N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883105
N-[3,4-dihydroxy-4-(3-pyrrolidin-1-ylphenyl)butyl]acetamide
CID 171883824
N-[4-(2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882533
N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882590
N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882789

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide (CID 171882893) is N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1cccc(C(F)F)c1.
What is the InChIKey of N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
The InChIKey is APYAYWVQGYWZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-8(17)16-6-5-11(18)12(19)9-3-2-4-10(7-9)13(14)15/h2-4,7,11-13,18-19H,5-6H2,1H3,(H,16,17).
What are the key properties of N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide has a molecular weight of 273.28 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171882893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).